3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol

C14H17N3O4 — CID 107680440

IUPAC3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol
SMILESCCCc1nn(C)c(Oc2cc(C)cc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-4-5-12-13(17(19)20)14(16(3)15-12)21-11-7-9(2)6-10(18)8-11/h6-8,18H,4-5H2,1-3H3
InChIKeyWUSAJOOAGMOBHS-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.09
Rot. Bonds5

About 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol

3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol (PubChem CID 107680440) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol.

Molecular Properties

Compound Name3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol
PubChem CID107680440
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol
SMILESCCCc1nn(C)c(Oc2cc(C)cc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-4-5-12-13(17(19)20)14(16(3)15-12)21-11-7-9(2)6-10(18)8-11/h6-8,18H,4-5H2,1-3H3
InChIKeyWUSAJOOAGMOBHS-UHFFFAOYSA-N
XLogP3.09
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Dimethyl-4-nitro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrazole
CID 172433484
5-(4-Fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
CID 133376802
5-[4-Fluoro-3-(trifluoromethyl)phenoxy]-1,3-dimethyl-4-nitropyrazole
CID 133513262
5-(3-Fluoro-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
CID 133539295
3-(3,5-Dimethoxyphenoxy)-1-methyl-4-nitro-5-(trifluoromethyl)pyrazole
CID 155955230
5-(4-Tert-butylphenoxy)-1,3-dimethyl-4-nitropyrazole
CID 2807348
Phenol, 2-[(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)oxy]-5-methyl-
CID 23728753
3-(4-Ethyl-1,3-dimethylpyrazol-5-yl)oxyphenol
CID 68381484
3-(1,3-Dimethyl-4-propan-2-ylpyrazol-5-yl)oxyphenol
CID 163514415
1,3-Dimethyl-5-(2-methyl-5-propan-2-ylphenoxy)-4-nitropyrazole
CID 60314769
7-(1,3-Dimethyl-4-nitropyrazol-5-yl)oxy-4-ethylchromen-2-one
CID 60314925
1,3-Dimethyl-4-nitro-5-(3-propan-2-ylphenoxy)pyrazole
CID 60315002

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol?
The IUPAC name of 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol (CID 107680440) is 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol.
What is the SMILES notation for 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol?
The canonical SMILES for 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol is CCCc1nn(C)c(Oc2cc(C)cc(O)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol?
The InChIKey is WUSAJOOAGMOBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-5-12-13(17(19)20)14(16(3)15-12)21-11-7-9(2)6-10(18)8-11/h6-8,18H,4-5H2,1-3H3.
What are the key properties of 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol?
3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol has a molecular weight of 291.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol is sourced from PubChem (CID 107680440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).